Specific heat of one-dimensional S = 1 system

Calculations of the specific heat are presented for the one-dimensional S = 1 system in zero external field, using an extrapolation of results for finite rings and chains.     

Elementary excitations in S = 1 quadrupolar systems

Spin-one magnetic systems with quadrupolar isotropic interactions exhibit a purely quadrupolar ordering below some critical temperature. It is shown that elementary excitations - or quadrons - can be defined in such systems at low temperature. These excitations are compared to librons in molecular crystals, and to magneons in spin one-half antiferromagnets.     

Tricritical lines and spin reorientations in S = 1 ferromagnets

We have studied in the molecular-field approximation the statistical mechanical properties of various generalized Blume—Capel Hamiltonians, which describe singlet—doublet and three-singlet magnetic systems. Phase diagrams exhibit tricritical lines and spin reorientations.     

Exact results of a dimerized S=1 Ising chain with single-ion anisotropy

The dimerized spin-1 Ising chain with both longitude and transverse single-ion anisotropies D_z and D_x is solved exactly by means of a mapping to the spin- Ising chain with the alternating transverse fields and the Jordan-Wigner transformation. The analytical expressions of the quasi-particles’ spectra Λ_k, the minimal energy gap Δ₀ for exciting a fermion quasi-particle, the minimal energy gap Δ_h for exciting a hole, and the ground-state energy E_g are obtained. The phase diagram of the ground state is also given. The results show that the system exhibits a series of quantum phase transitions depending on the dimerization strength of the crystal fields, while the quantum critical points are determined exactly.     

Temperature dependence of the gap in the S=1/2 antiferromagnetic chain in the presence of a staggered field

We calculate the temperature dependent energy gap in the magnetic excitation spectrum of the one-dimensional spin 1/2 antiferromagnetic Heisenberg model in the presence of a staggered magnetic field, using the phase Hamiltonian, a self consistent harmonic approximation, and the thermal-Green function technique.     

Relationship between chemical bond parameters and superconducting temperature in HgBa2Can−1CunO2n+2+δ (n=1, 2, 3, 4)

Bond covalency and valence of elements in HgBa₂Ca_n−1Cu_nO_2n+2+δ (n=1, 2, 3, 4) were calculated and their relationship with T_c was discussed. For both oxygen and argon annealed samples, the results indicated that with the increase of n, the trend of bond covalency of Hg-O and Cu-O was the same or opposite compared with that of superconducting temperature. This may suggest that the magnitudes of Cu-O and Hg-O bond covalency are important in governing the superconducting temperature. For the highest T_c sample, Hg had the lowest valence, implying that lower valence of Hg was preferred in order to produce higher T_c. For fixed n, the valence of Cu in oxygen annealed samples was larger than that in argon annealed samples, indicating that oxygen annealed samples produced more carriers than argon annealed samples.     

Reactivity and XAFS study on (1−x)CeO2-xNiO (x=0.025-0.3) system in the two-step water-splitting reaction for solar H2 production

The redox reaction of Ce⁴⁺-Ce³⁺ promoted by the catalytic function of nickel ions in a (1−x)CeO₂-xNiO solid solution was investigated for solar H₂ production by the two-step water-splitting reaction. By irradiation using an infrared imaging lamp as a solar simulator, the O₂-releasing reaction with (1−x)CeO₂-xNiO solid solution proceeded at 1673-1873 K, and its reduced form was produced. The amounts of H₂ gas evolved by the reduced form were 1.2-2.5 cm³/g and the evolved gases amounts ratio of H₂/O₂ was nearly 2, which is equal to the stoichiometric value of the water-splitting reaction (H₂O=H₂+1/2O₂). The maximum amounts of evolved H₂ and O₂ gases were obtained at the Ce:Ni mole ratio of 0.95:0.05 (x=0.05) in the (1−x)CeO₂-xNiO system. The X-ray absorption fine structure (XAFS) measurement showed that the O₂-releasing and H₂-generation reactions with (1−x)CeO₂-xNiO solid solution were repeatable with the redox system of Ce⁴⁺-Ce³⁺, which was enhanced by the catalytic function of Ni²⁺-Ni⁰.     

The T = 1, isospin triplet states in A = 30 nuclei

The level structure of ³⁰S was studied using the ${}^{28}\text{Si}\text{(τ,}\text{n}\text{p}\text{)}\text{reaction at}\text{E}{}_{\mathrm{\tau }}\text{= 9.5}\text{MeV}\text{,}\text{and}\text{J}{}^{\mathrm{\pi }}$ values were determined for some proton-emitting states by the neutron-proton angular correlation measurements. The Coulomb displacement energy of the isospin triplet state of A = 30 nuclei was analyzed using first-order perturbation theory. Large deviations from perturbation theory were found for the ground state, the 2⁺₁ state, the 3^?₁ state and the second excited 0⁺ state. These results might be explained by the effect of the pairing correlation of the two valence protons in ³⁰S under the assumption of charge symmetry for the nucleon-nucleon interaction.     

First-principles investigation of the surface structures of Cu(n, n−1, 0) (n=2, 3 and 4) stepped surfaces

Multilayer relaxation at high-index Cu(n, n−1, 0) (n=2, 3 and 4) stepped surfaces was determined by the first-principles pseudopotential plane wave (PPPW) method. For those surfaces that have n and n−1 atom-rows in terrace and subterrace, respectively, the topmost 2n−2 interlayer spacings contract, while the 2n−1st interlayer spacing expands. There is no similar rule found for the relaxations parallel to the surfaces. Compared with the bulk terminated structure, a thin compact layer, which consisted of the topmost 2n−1 atom layers and separated slightly from the underneath atom layers, makes the surface more flat after relaxation. The bond-lengths between the step edge (first layer) atom and its nearest-neighbors do not depend on the surface termination, but only on the local coordination.     

Structural,thermal and electrical properties of the semiconductor system Ag(1−x)CuxInSe2

This paper presents a study of bulk samples synthesized of the Ag_1−xCu_xInSe₂ semiconductor system. Structural, thermal and electrical properties, as a function of the nominal composition (Cu content) x=0.0, 0.2, 0.4, 0.6, 0.8, and 1.0 were studied. The influence of x on parameters such as melting temperature, solid phase transition temperature, lattice parameters, bond lengths, crystallite size t (coherent domain), electrical resistivity, electrical mobility and majority carrier concentration was analyzed. The electrical parameters are analyzed at room temperature. In general, it is observed that the properties of the Ag_1−xCu_xInSe₂ system for x≤0.4 are dominated by n-AgInSe₂, while for x>0.4, these are in the domain of p-CuInSe₂. The crystallite size t in the whole composition range (x) is of the order of the nanoparticles. Secondary phases (CuSe, Ag₂Se and InSe) in small proportion were identified by XRD and DTA.     

Synthesis and structure refinement of layered perovskites Ba5−xLaxNb4−xTixO15 (x=0, 1, 2, 3 and 4) solid solutions

Ba_5−xLa_xNb_4−xTi_xO₁₅ solid solutions were prepared by solid state reaction method. Structural analysis for the stoichiometric phases was performed for x=0, 1, 2 and 3 by Rietveld analysis of neutron powder diffraction data. The x=0, 1 and 2 members could be refined in the space group P-3m1 (stacking sequence chhcc, polytypoid 5 H). There is a decrease in cell volume as x increases. La³⁺ occupies preferentially the A2 site (Wyckoff site 2d) and Ti⁴⁺ the B2 site (Wyckoff site 2c). As x increases there is an increase of the global instability index (GII) (which is a measure of the extent to which the BVS rule is violated over the whole structure) indicating the presence of intrinsic strains large enough to cause instability at room temperature. This strain is responsible for a structural change for the member with x=3, which could be refined in the space group P-3c1 (stacking sequence (chhcc)₂, polytypoid 2×5H=10H). This change in space group is associated with a cooperative rotation of (Nb/Ti)O₆ octahedra around the c-axis, necessary to accommodate the smaller La³⁺ ion in the cuboctahedral cavity.     

Organic radical molecular solids based on [(TCNQ)n] (n=1 or 2): Syntheses, crystal structures, magnetic properties and DFT analyses

Four molecular solids consisting of the 7,7,8,8-tetracyanoquinodimethane (TCNQ) radical and benzylpyridinium or benzylquinolinium derivatives with molar ratios of 1:1 (1-3) and 2:1 (4) have been prepared and characterized. In the crystals of 1 and 3, TCNQ⁻ monoanions and the corresponding cations form segregated stacks, which are regular in 1 but irregular in 3. Instead of segregated stacks, TCNQ⁻ monoanions in 2 form isolated π-dimers. In the crystals of 4, two crystallographic independent TCNQ species possess almost equal fractional negative charge (ca. −0.5). Two types of TCNQ species form a tetrad, these tetrads make a TCNQ stack with the pattern …BAAB…BAAB… along the crystallographic a-b direction. The magnetisms for 1-4 can be simply explained by the formation of singlet spin state. A broken symmetry approach in a density functional theory framework at the ub3lyp/6-31 g level was used to calculate the magnetic exchange constants in 1-4. The results qualitatively demonstrate the observed magnetic properties.     

Magnetic properties of compounds in the system CaBaCo4−x−yZnxAlyO7 (x=0,1,2, y=0,1)

The magnetic properties of four compounds in the series CaBaCo_4−x−yZn_xAl_yO₇ (x=0,1,2, y=0,1) were investigated. Using AC-susceptibility and DC-magnetometry, magnetic transitions (T_fs) were found for all four compositions in the range 50-3 K. The data from the AC measurements proved to be frequency dependent: T_f increases with higher frequencies. An energy-loss in the magnetic coupling, indicated as contributions in the imaginary part of the magnetic susceptibility (χ″), was seen for every compound and its maximum appeared just below the maximum χ′. Modelling the data with Arrhenius-, Vogel-Fulcher-, and the power-law made it possible to relate the four compounds to spin-glass materials. The Casimir-du Pré relation was used to extract average relaxation times at T_f. The DC magnetisations clearly show differences between field-cooled and zero-field-cooled measurements. None of the compounds exhibit any metamagnetic properties up to 8 T. A new method is presented to calculate the saturation fields using DC data. Relaxation measurements on three compounds indicate that the systems relax very fast, in contrast to spin-glasses. Aging does not affect the fast relaxations. The compounds are interpreted as disordered anti-ferromagnets with spin-glass features.     

Calculation of T=2 → T=1 → T =0 M1 decays in A =20 and A =32 nuclei

Absolute strenghts and branching ratios are calculated for M1 transitions between states of different isospin in two A = 4n nuclei of the sd-shell.     

Pressure dependent elastic properties of diluted magnetic semiconductors: Hg1−xMnxS (x=0.02 and 0.07)

A theoretical study of the elastic properties in diluted magnetic semiconductors Hg_1−xMn_xS (x=0.02 and 0.07) using an effective interionic interaction potential (EIoIP) in which long-range Coulomb interactions, charge transfer mechanism (three body interaction) and the Hafemeister and Flygare type short-range overlap repulsion extending up to the second neighbor ions and the van der Waals (vdW) interaction is considered. Particular attention is devoted to evaluate Poisson's ratio ν, the ratio R_S/B of S (Voigt averaged shear modulus) over B (bulk modulus), elastic anisotropy parameter, elastic wave velocity, average wave velocity and thermodynamic property as Debye temperature is calculated. By analyzing Poisson's ratio ν and the ratio R_S/B we conclude that Hg_1−xMn_xS is brittle in zinc blende (B3). To our knowledge this is the first quantitative theoretical prediction of the pressure dependence of ductile (brittle) nature of Hg_1−xMn_xS compounds and still awaits experimental confirmations.     

Dielectric-spectroscopic and a.c. conductivity studies on layered Na2-XKXTi3O7 (X=0.2, 0.3, 0.4) ceramics

The dependence of loss tangent (tanδ) and relative permittivity (ε_r) on temperature and frequency has been reported for Na_2-XK_XTi₃O₇ (with X=0.2, 0.3, 0.4) ceramics. The losses are characteristic of dipole mechanism and electrical conduction. The peaks of ε_r at high temperature indicate a possible ferroelectric phase transition for all three compositions. The results of a.c. conductivity studies on the same samples have also been reported. The corresponding ln(σT) versus 1000/T plots have been divided into five regions namely I, II, III, IV and V. The various conduction mechanisms in the different regions have been stressed. Furthermore, the log(σ) versus frequency plots for all the above samples reveal that the electronic hopping (polaron) conduction, which diminishes with the rise in temperature, is dominant in the lower temperature region. The interlayer ionic conduction seems to play a major role in conduction towards higher temperature.     

Density functional theory study of AunMn(n=1-8) clusters

Equilibrium geometries, relative stabilities, and magnetic properties of small Au_nMn (n=1-8) clusters have been investigated using density functional theory at the PW91P86 level. It is found that Mn atoms in the ground state Au_nMn isomers tend to occupy the most highly coordinated position and the lowest energy structure of Au_nMn clusters with even n is similar to that of pure Au_n+1 clusters, except for n=2. The substitution of Au atom in Au_n+1 cluster by a Mn atom improves the stability of the host clusters. Maximum peaks are observed for Au_nMn clusters at n=2, 4 on the size dependence of second-order energy differences and fragmentation energies, implying that the two clusters possess relatively higher stability. The HOMO-LUMO energy gaps of the ground state Au_nMn clusters show a pronounced odd-even oscillation with the number of Au atoms, and the energy gap of Au₂Mn cluster is the biggest among all the clusters. The magnetism calculations indicate that the total magnetic moment of Au_nMn cluster, which has a very large magnetic moment in comparison to the pure Au_n+1 cluster, is mainly localized on Mn atom.     

Photocatalytic O2 evolution performances of Cd1+xIn2−2xSnxO4 (x=0.1, 0.3, 0.5, 0.7, 1.0) conducting oxides

The conducting oxides solid solutions of Cd_1+xIn_2−2xSn_xO₄ (x=0.1, 0.3, 0.5, 0.7, 1.0) were prepared via a solid state reaction method. The band gaps were estimated to be 2.4 eV for x=1.0, 2.5 eV for x=0.7, 2.6 eV for x=0.5, 2.7 eV for x=0.3 and 2.8 eV for x=0.1. Oxygen could be evolved over Cd₂SnO₄ under the irradiation of Xe-lamp or even visible light (λ>420 nm), while the others could only work in the UV-light range. Raman showed the cation distribution in Cd₂SnO₄ is ordered, while that in the others is disordered. The cations distribution was proposed to be the cause of the difference in photocatalytic O₂-evolution activities.     

Isospin mixing between T=0 and 1 states in the 1p-shell

The effect of using different proton and neutron wave functions to evaluate matrix elements of a charge independent nucleon-nucleon interaction is examined. It is shown that this is predominantly an isovector effect and in the 1p-shell can give rise to large off diagonal matrix elements (? 100 keV). The magnitude of these matrix elements are extremely sensitive to the detailed structure of the single particle wave functions. Until this effect is satisfactorily taken into account it will be difficult to demonstrate the need for a change symmetry breaking nucleon-nucleon interaction from a measurement of isospin mixing between T=0 and 1 states.